GENERAL INFO

Title: 000116002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -700.082868552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 2.3547 -0.6090 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6016 -81.2572 -89.2088 -1.2115 1.5283 -4.0406

JOB |

Energies

Energy Value Units
SCF Done: -700.082833290 Eh
Zero-point correction 0.249103 Eh
Thermal correction to Energy 0.262959 Eh
Thermal correction to Enthalpy 0.263903 Eh
Thermal correction to Gibbs Free Energy 0.208188 Eh
Sum of electronic and zero-point Energies -699.833730 Eh
Sum of electronic and thermal Energies -699.819874 Eh
Sum of electronic and thermal Enthalpies -699.818930 Eh
Sum of electronic and thermal Free Energies -699.874645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5066 2.4146 -0.2796 2.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5232 -80.4215 -90.2189 -1.3166 1.1921 -2.6408

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